PubChemLite - Chembl245817 (C32H24N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=CC=C6

InChI

InChI=1S/C32H24N4O4/c37-23-12-14-25-24(17-23)22(18-33-25)16-28(32(39)40)36-31(38)21-11-13-26-27(15-21)35-30(20-9-5-2-6-10-20)29(34-26)19-7-3-1-4-8-19/h1-15,17-18,28,33,37H,16H2,(H,36,38)(H,39,40)/t28-/m0/s1

InChIKey

VDIZLKTXKMYBHB-NDEPHWFRSA-N

Compound name

(2S)-2-[(2,3-diphenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	529.18703	221.8
[M+Na]+	551.16897	226.1
[M-H]-	527.17247	229.0
[M+NH4]+	546.21357	222.9
[M+K]+	567.14291	218.2
[M+H-H2O]+	511.17701	209.3
[M+HCOO]-	573.17795	233.8
[M+CH3COO]-	587.19360	226.5
[M+Na-2H]-	549.15442	223.0
[M]+	528.17920	220.7
[M]-	528.18030	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.18703

221.8

[M+Na]+

551.16897

226.1

[M-H]-

527.17247

229.0

[M+NH4]+

546.21357

222.9

[M+K]+

567.14291

218.2

[M+H-H2O]+

511.17701

209.3

[M+HCOO]-

573.17795

233.8

[M+CH3COO]-

587.19360

226.5

[M+Na-2H]-

549.15442

223.0

[M]+

528.17920

220.7

[M]-

528.18030

220.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl245817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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